3-((3-(3,4-DIMETHYLPHENOXY)PHENYL)(3-(1,1,2,2-TETRAFLUOROETHOXY)BENZYL)AMINO)-1,1,1-TRIFLUOROPROPAN-2-OL

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key JOOVAPAEQVWZMH-UHFFFAOYSA-N
Smiles Cc1ccc(Oc2cccc(c2)N(CC(O)C(F)(F)F)Cc3cccc(OC(F)(F)C(F)F)c3)cc1C
InChI
InChI=1S/C26H24F7NO3/c1-16-9-10-21(11-17(16)2)36-20-7-4-6-19(13-20)34(15-23(35)25(29,30)31)14-18-5-3-8-22(12-18)37-26(32,33)24(27)28/h3-13,23-24,35H,14-15H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H24F7NO3
Molecular Weight 531.46
AlogP 8.09
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 11.0
Polar Surface Area 41.93
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 37.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Other ion channel Pore-forming toxins (proteins and peptides)
- 80001.84 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 80001.84 - - -

Cross References

Resources Reference
ChEMBL CHEMBL419437
PubChem 10940406
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